(1S,9S)-6-oxo-N-(propan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 220089
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: n12c([C@@H]3CN(C(=O)NC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C15H21N3O2/c1-10(2)16-15(20)17-7-11-6-12(9-17)13-4-3-5-14(19)18(13)8-11/h3-5,10-12H,6-9H2,1-2H3,(H,16,20)
• InChIKey: YZICUWSROYIOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-6-oxo-N-(propan-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9S)-N-isopropyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164275999
• PubChem CID: 17571941

CALCULATED PROPERTIES

• Acid pKa: 15.309698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.00639856
• LogD (pH = 7.4): -0.0063978345
• Log P: -0.0063978205
• Molar Refractivity: 79.235 cm^3
• Polarizability: 29.254324 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds